FMO DATABASE

FMODB ID: 7K47K

Calculation Name: 3A5Z-C-Xray547

Preferred Name:

Target Type:

Ligand Name: 5'-o-[(l-lysylamino)sulfonyl]adenosine

Ligand 3-letter code: KAA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3A5Z

Chain ID: C

ChEMBL ID:

UniProt ID: P0A6N4

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	324
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5049822.737025
FMO2-HF: Nuclear repulsion	4918941.828978
FMO2-HF: Total energy	-130880.908046
FMO2-MP2: Total energy	-131257.387681

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-120.002	-118.755	-0.019	-0.458	-0.77	-0.001

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.818 / q_NPA : 0.899

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	THR	0	0.014	0.015	3.806	2.431	3.678	-0.019	-0.458	-0.770	-0.001
4	A	5	ALA	0	0.031	0.015	6.757	-0.055	-0.055	0.000	0.000	0.000	0.000
5	A	6	SER	0	0.052	0.020	8.790	1.163	1.163	0.000	0.000	0.000	0.000
6	A	7	TRP	0	0.054	0.024	11.043	0.975	0.975	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.068	-0.025	10.862	0.610	0.610	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.023	0.019	13.304	-0.604	-0.604	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.035	-0.019	12.350	-1.772	-1.772	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.009	0.027	13.261	-0.865	-0.865	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.006	-0.003	14.746	0.296	0.296	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.065	0.016	15.875	0.998	0.998	0.000	0.000	0.000	0.000
13	A	14	PRO	0	-0.001	-0.017	17.722	0.752	0.752	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.024	0.008	17.788	1.370	1.370	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.034	0.020	18.958	0.722	0.722	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.034	-0.006	21.988	0.673	0.673	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.931	0.964	20.908	15.242	15.242	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.844	0.909	22.542	13.913	13.913	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.021	-0.011	25.674	0.469	0.469	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.041	-0.018	28.088	0.451	0.451	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.096	0.048	26.501	0.321	0.321	0.000	0.000	0.000	0.000
22	A	23	MET	0	-0.037	-0.018	29.332	0.220	0.220	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.037	-0.019	31.217	0.356	0.356	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.898	-0.954	32.659	-9.414	-9.414	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.041	0.015	31.230	0.306	0.306	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.815	0.870	32.810	9.662	9.662	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.836	0.927	37.576	8.150	8.150	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.031	0.019	38.220	0.257	0.257	0.000	0.000	0.000	0.000
29	A	30	PHE	0	0.023	0.002	36.926	0.216	0.216	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.017	-0.003	41.459	0.230	0.230	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.887	-0.950	43.211	-7.360	-7.360	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.718	0.852	42.686	7.708	7.708	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.038	-0.020	46.117	0.113	0.113	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.063	-0.019	42.822	0.112	0.112	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.002	0.004	43.838	-0.120	-0.120	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.784	-0.859	36.797	-8.960	-8.960	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.047	-0.031	40.629	0.179	0.179	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.938	-0.962	37.400	-8.776	-8.776	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.068	-0.037	38.079	0.233	0.233	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.019	-0.010	37.655	-0.218	-0.218	0.000	0.000	0.000	0.000
41	A	42	CYS	0	0.033	0.008	33.073	-0.112	-0.112	0.000	0.000	0.000	0.000
42	A	43	MET	0	-0.034	-0.009	34.481	-0.226	-0.226	0.000	0.000	0.000	0.000
43	A	44	SER	0	0.013	0.002	36.914	0.314	0.314	0.000	0.000	0.000	0.000
44	A	45	GLN	0	0.013	0.007	39.752	-0.095	-0.095	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.041	-0.011	42.124	0.032	0.032	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.027	0.011	36.633	-0.184	-0.184	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.018	0.018	36.240	0.228	0.228	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.054	-0.064	38.835	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.852	-0.925	36.547	-8.616	-8.616	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.016	-0.024	36.859	-0.191	-0.191	0.000	0.000	0.000	0.000
51	A	52	HIS	0	0.017	0.007	32.850	-0.127	-0.127	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.003	0.022	32.077	-0.369	-0.369	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.024	0.024	29.498	0.397	0.397	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.006	0.001	30.718	-0.335	-0.335	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.012	0.008	24.895	-0.082	-0.082	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.880	-0.940	31.089	-8.313	-8.313	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.013	-0.007	32.593	-0.267	-0.267	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.872	0.934	34.642	8.096	8.096	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.027	0.019	37.634	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.005	-0.014	39.864	0.169	0.169	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.030	0.028	42.355	-0.065	-0.065	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.005	-0.025	45.058	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.007	0.005	46.012	0.162	0.162	0.000	0.000	0.000	0.000
64	A	65	HIS	0	-0.004	0.000	46.733	-0.183	-0.183	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.007	-0.004	46.575	0.106	0.106	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.004	0.006	46.758	-0.113	-0.113	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.002	0.000	43.441	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	69	MET	0	-0.046	-0.029	42.725	0.186	0.186	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.007	-0.003	39.185	-0.090	-0.090	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.043	-0.020	37.589	0.215	0.215	0.000	0.000	0.000	0.000
71	A	72	TRP	0	0.041	0.023	35.606	-0.293	-0.293	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.026	-0.018	29.726	0.147	0.147	0.000	0.000	0.000	0.000
73	A	74	MET	0	-0.021	0.009	33.580	0.080	0.080	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.051	0.031	31.959	-0.239	-0.239	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.028	-0.016	32.471	-0.183	-0.183	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.001	-0.001	34.740	0.152	0.152	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.736	-0.853	37.538	-7.594	-7.594	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.005	-0.017	40.146	0.216	0.216	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.023	-0.032	39.346	0.409	0.409	0.000	0.000	0.000	0.000
80	A	81	MET	0	-0.015	0.025	39.834	0.106	0.106	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.840	0.905	43.259	7.503	7.503	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.919	0.960	44.968	7.206	7.206	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.011	-0.007	44.089	0.171	0.171	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.022	-0.002	46.074	0.138	0.138	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.051	-0.010	49.100	0.135	0.135	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.080	-0.030	50.329	0.137	0.137	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.004	0.009	52.124	0.065	0.065	0.000	0.000	0.000	0.000
88	A	89	CYS	0	-0.086	-0.033	47.700	0.019	0.019	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.010	0.018	49.216	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.031	-0.023	46.669	-0.084	-0.084	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.002	0.004	43.440	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	93	PHE	0	0.042	0.000	37.107	-0.105	-0.105	0.000	0.000	0.000	0.000
93	A	94	GLN	0	0.022	-0.012	35.908	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.008	0.002	32.185	-0.178	-0.178	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.014	0.014	32.619	-0.195	-0.195	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.833	0.905	25.552	12.095	12.095	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.015	0.007	28.995	0.532	0.532	0.000	0.000	0.000	0.000
98	A	99	PHE	0	-0.018	-0.034	27.384	-0.493	-0.493	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.848	0.922	27.256	10.884	10.884	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.008	0.005	26.251	-0.983	-0.983	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.941	-0.987	24.730	-10.836	-10.836	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.855	-0.905	24.085	-11.780	-11.780	0.000	0.000	0.000	0.000
103	A	104	MET	0	-0.022	-0.024	15.839	-0.254	-0.254	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.006	-0.001	17.530	0.082	0.082	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.883	0.951	13.971	19.812	19.812	0.000	0.000	0.000	0.000
106	A	107	TYR	0	0.061	0.012	17.630	-0.233	-0.233	0.000	0.000	0.000	0.000
107	A	108	HIS	0	-0.022	-0.017	20.190	0.751	0.751	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.020	-0.027	18.786	-1.738	-1.738	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.052	0.041	20.351	0.578	0.578	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.877	-0.917	22.939	-12.498	-12.498	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.024	0.011	23.285	-0.670	-0.670	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.057	-0.041	25.365	0.540	0.540	0.000	0.000	0.000	0.000
113	A	114	MET	0	-0.017	0.007	27.770	-0.151	-0.151	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.025	-0.006	30.986	0.090	0.090	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.741	-0.835	33.599	-8.681	-8.681	0.000	0.000	0.000	0.000
116	A	117	TRP	0	-0.030	-0.036	36.431	0.023	0.023	0.000	0.000	0.000	0.000
117	A	118	TYR	0	-0.017	-0.030	39.809	0.114	0.114	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.815	0.869	43.784	7.180	7.180	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.005	-0.014	46.870	0.056	0.056	0.000	0.000	0.000	0.000
120	A	121	HIS	0	-0.024	-0.015	50.416	0.018	0.018	0.000	0.000	0.000	0.000
121	A	122	TYR	0	-0.037	-0.018	46.423	0.126	0.126	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.805	-0.877	49.323	-6.545	-6.545	0.000	0.000	0.000	0.000
123	A	124	MET	0	0.054	0.030	44.660	-0.174	-0.174	0.000	0.000	0.000	0.000
124	A	125	TYR	0	0.003	-0.001	44.992	-0.161	-0.161	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.890	0.954	45.936	6.284	6.284	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.018	-0.002	41.966	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	128	MET	0	-0.001	0.015	41.167	-0.228	-0.228	0.000	0.000	0.000	0.000
128	A	129	ASN	0	0.012	0.001	41.378	-0.235	-0.235	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.772	-0.834	41.710	-7.434	-7.434	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.009	-0.010	36.555	-0.190	-0.190	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.817	-0.910	37.498	-8.465	-8.465	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.828	-0.897	38.208	-7.681	-7.681	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.038	-0.011	34.962	-0.132	-0.132	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.029	-0.021	32.312	-0.326	-0.326	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.024	-0.035	33.833	-0.110	-0.110	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.089	-0.035	35.641	0.056	0.056	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.003	0.006	29.803	-0.182	-0.182	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.079	-0.055	28.345	-0.462	-0.462	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.953	-0.952	31.110	-9.403	-9.403	0.000	0.000	0.000	0.000
140	A	141	CYS	0	-0.052	0.010	32.698	0.014	0.014	0.000	0.000	0.000	0.000
141	A	142	PRO	0	-0.036	-0.031	34.518	0.263	0.263	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.044	0.023	37.368	-0.141	-0.141	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.050	0.024	37.966	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.900	-0.912	38.014	-8.056	-8.056	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.000	-0.008	39.685	-0.113	-0.113	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.018	0.000	39.690	0.184	0.184	0.000	0.000	0.000	0.000
147	A	148	SER	0	0.056	0.039	42.519	-0.130	-0.130	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.070	0.016	38.589	0.046	0.046	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.039	-0.038	42.509	-0.048	-0.048	0.000	0.000	0.000	0.000
150	A	151	GLN	0	-0.032	-0.025	44.303	-0.065	-0.065	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.002	0.005	39.418	-0.058	-0.058	0.000	0.000	0.000	0.000
152	A	153	PHE	0	0.034	0.017	39.480	-0.137	-0.137	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.053	-0.023	41.718	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.799	0.885	38.801	7.973	7.973	0.000	0.000	0.000	0.000
155	A	156	TYR	0	-0.004	-0.005	37.009	-0.075	-0.075	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.016	-0.004	36.874	-0.087	-0.087	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-1.000	-0.969	40.852	-7.094	-7.094	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.005	-0.005	43.942	0.195	0.195	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.766	-0.855	45.124	-6.632	-6.632	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.021	0.025	43.343	0.098	0.098	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.011	-0.010	45.481	0.007	0.007	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.111	-0.082	48.625	0.141	0.141	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.002	0.021	46.972	0.059	0.059	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.775	-0.889	48.135	-6.533	-6.533	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.844	0.888	44.944	6.790	6.790	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.028	-0.009	45.348	-0.150	-0.150	0.000	0.000	0.000	0.000
167	A	168	GLN	0	0.006	0.005	45.674	-0.113	-0.113	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.005	-0.005	42.525	-0.122	-0.122	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.850	0.917	41.178	7.142	7.142	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.937	-0.948	41.176	-7.477	-7.477	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.018	-0.019	39.015	-0.150	-0.150	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.028	0.009	37.246	-0.211	-0.211	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.038	0.028	36.699	-0.262	-0.262	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.917	0.957	37.654	8.153	8.153	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.111	-0.061	33.746	-0.080	-0.080	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.960	-0.965	31.913	-10.043	-10.043	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.044	0.025	30.874	-0.298	-0.298	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.012	-0.016	33.928	0.073	0.073	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.066	-0.036	30.369	0.220	0.220	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.031	-0.011	31.675	-0.078	-0.078	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.020	0.008	34.878	0.204	0.204	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.865	-0.931	37.980	-7.767	-7.767	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.060	-0.030	38.371	0.167	0.167	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.840	-0.893	38.166	-8.143	-8.143	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.873	-0.951	40.284	-6.970	-6.970	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.908	-0.933	41.065	-7.378	-7.378	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.832	0.884	41.704	6.767	6.767	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.780	-0.890	41.264	-7.405	-7.405	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.027	-0.021	36.550	-0.237	-0.237	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.020	-0.008	37.268	-0.207	-0.207	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.035	-0.017	38.488	-0.103	-0.103	0.000	0.000	0.000	0.000
192	A	193	GLN	0	-0.029	-0.021	35.197	-0.201	-0.201	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.012	0.019	32.644	-0.205	-0.205	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.010	-0.015	33.916	-0.183	-0.183	0.000	0.000	0.000	0.000
195	A	196	PHE	0	-0.012	-0.002	34.913	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	197	THR	0	0.048	0.009	30.326	0.009	0.009	0.000	0.000	0.000	0.000
197	A	198	PHE	0	-0.051	-0.023	26.768	-0.441	-0.441	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.009	0.010	31.305	-0.048	-0.048	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.061	-0.027	34.265	0.220	0.220	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.833	-0.930	30.542	-10.228	-10.228	0.000	0.000	0.000	0.000
201	A	202	PRO	0	-0.043	-0.016	28.814	-0.191	-0.191	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.051	-0.018	30.110	-0.153	-0.153	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.027	-0.008	32.810	0.348	0.348	0.000	0.000	0.000	0.000
204	A	205	GLY	0	-0.010	-0.007	31.726	-0.325	-0.325	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.840	0.928	30.116	8.810	8.810	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.910	-0.951	30.398	-10.048	-10.048	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.787	0.889	32.901	8.055	8.055	0.000	0.000	0.000	0.000
208	A	209	PRO	0	0.032	0.013	33.022	-0.040	-0.040	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.005	-0.021	34.425	0.200	0.200	0.000	0.000	0.000	0.000
210	A	211	PHE	0	0.002	-0.001	35.860	-0.200	-0.200	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.012	-0.003	37.219	0.163	0.163	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.063	0.010	39.570	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	214	HIS	0	-0.031	-0.030	42.642	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	215	PHE	0	0.005	0.008	37.010	0.035	0.035	0.000	0.000	0.000	0.000
215	A	216	PRO	0	0.030	0.010	42.167	0.188	0.188	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.000	0.004	44.745	-0.099	-0.099	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.058	-0.041	44.613	0.048	0.048	0.000	0.000	0.000	0.000
218	A	219	GLN	0	-0.085	-0.052	39.478	-0.302	-0.302	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.021	0.022	41.567	-0.174	-0.174	0.000	0.000	0.000	0.000
220	A	221	SER	0	0.002	0.017	39.633	-0.040	-0.040	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.049	-0.015	41.362	0.226	0.226	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.027	0.031	43.910	0.141	0.141	0.000	0.000	0.000	0.000
223	A	224	GLN	0	-0.045	-0.027	45.636	0.149	0.149	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.003	-0.004	48.473	-0.121	-0.121	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.014	-0.014	50.385	0.131	0.131	0.000	0.000	0.000	0.000
226	A	227	THR	0	-0.012	-0.025	51.891	0.066	0.066	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-1.022	-0.988	54.122	-5.829	-5.829	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.774	-0.865	52.402	-6.064	-6.064	0.000	0.000	0.000	0.000
229	A	230	HIS	0	0.037	0.016	52.032	-0.159	-0.159	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.787	0.869	50.420	6.136	6.136	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.040	-0.009	47.048	-0.171	-0.171	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.030	0.012	45.380	0.153	0.153	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.855	-0.910	46.030	-6.683	-6.683	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.806	0.860	36.392	8.411	8.411	0.000	0.000	0.000	0.000
235	A	236	PHE	0	0.000	-0.034	38.395	0.082	0.082	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.780	-0.857	34.434	-9.320	-9.320	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.050	-0.023	33.745	0.183	0.183	0.000	0.000	0.000	0.000
238	A	239	TYR	0	0.036	0.005	30.612	-0.203	-0.203	0.000	0.000	0.000	0.000
239	A	240	TYR	0	-0.008	-0.019	28.947	0.181	0.181	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.935	0.961	24.248	12.088	12.088	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.039	0.032	25.658	-0.495	-0.495	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.054	-0.013	22.891	-0.307	-0.307	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.818	-0.899	26.754	-10.289	-10.289	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.055	-0.033	28.248	-0.400	-0.400	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.013	-0.023	30.189	-0.075	-0.075	0.000	0.000	0.000	0.000
246	A	247	ASN	0	0.089	0.072	33.369	0.348	0.348	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.021	0.004	36.016	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	249	PHE	0	0.004	-0.005	39.643	0.068	0.068	0.000	0.000	0.000	0.000
249	A	250	HIS	1	0.801	0.905	43.301	6.460	6.460	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.773	-0.905	43.708	-7.372	-7.372	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.064	-0.013	47.339	0.206	0.206	0.000	0.000	0.000	0.000
252	A	253	THR	0	0.008	-0.014	49.339	-0.098	-0.098	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.829	-0.904	52.143	-5.671	-5.671	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.051	0.017	52.304	-0.100	-0.100	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.826	0.904	52.729	5.481	5.481	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.819	-0.905	51.481	-6.268	-6.268	0.000	0.000	0.000	0.000
257	A	258	GLN	0	0.051	0.009	45.809	-0.117	-0.117	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.058	-0.038	48.433	-0.106	-0.106	0.000	0.000	0.000	0.000
259	A	260	GLN	0	-0.005	-0.007	49.547	-0.095	-0.095	0.000	0.000	0.000	0.000
260	A	261	ARG	1	0.750	0.862	46.169	6.707	6.707	0.000	0.000	0.000	0.000
261	A	262	PHE	0	0.063	0.035	43.633	-0.063	-0.063	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.902	-0.956	45.760	-6.250	-6.250	0.000	0.000	0.000	0.000
263	A	264	GLN	0	-0.091	-0.051	46.231	0.083	0.083	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.773	-0.867	42.059	-7.624	-7.624	0.000	0.000	0.000	0.000
265	A	266	ASN	0	0.012	-0.006	42.944	-0.270	-0.270	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.939	0.975	44.354	6.406	6.406	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.948	0.974	42.206	7.205	7.205	0.000	0.000	0.000	0.000
268	A	269	ARG	1	0.768	0.891	35.959	8.416	8.416	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.006	0.001	40.835	-0.085	-0.085	0.000	0.000	0.000	0.000
270	A	271	ALA	0	-0.056	-0.023	43.182	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.924	0.967	37.499	8.284	8.284	0.000	0.000	0.000	0.000
272	A	273	GLY	0	-0.001	0.012	38.345	-0.208	-0.208	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.012	0.006	34.886	-0.137	-0.137	0.000	0.000	0.000	0.000
274	A	275	PRO	0	-0.010	-0.002	36.201	0.267	0.267	0.000	0.000	0.000	0.000
275	A	276	GLN	0	0.014	0.005	39.264	0.043	0.043	0.000	0.000	0.000	0.000
276	A	277	HIS	0	-0.013	-0.017	37.299	-0.265	-0.265	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.020	-0.012	42.008	0.151	0.151	0.000	0.000	0.000	0.000
278	A	279	ILE	0	0.039	0.031	43.958	-0.120	-0.120	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.789	-0.899	43.923	-7.066	-7.066	0.000	0.000	0.000	0.000
280	A	281	GLN	0	0.001	-0.019	45.964	0.186	0.186	0.000	0.000	0.000	0.000
281	A	282	ASN	0	-0.080	-0.039	46.811	0.230	0.230	0.000	0.000	0.000	0.000
282	A	283	LEU	0	0.015	0.018	44.522	0.069	0.069	0.000	0.000	0.000	0.000
283	A	284	ILE	0	0.004	0.007	48.108	0.093	0.093	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.853	-0.926	51.160	-5.742	-5.742	0.000	0.000	0.000	0.000
285	A	286	ALA	0	-0.010	0.004	49.971	0.105	0.105	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.018	-0.002	48.651	0.086	0.086	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.785	0.875	52.679	5.915	5.915	0.000	0.000	0.000	0.000
288	A	289	VAL	0	-0.074	-0.024	55.368	0.125	0.125	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.019	0.015	55.174	0.107	0.107	0.000	0.000	0.000	0.000
290	A	291	MET	0	-0.021	-0.001	48.113	-0.078	-0.078	0.000	0.000	0.000	0.000
291	A	292	PRO	0	-0.024	-0.001	51.464	0.082	0.082	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.790	-0.879	51.484	-6.325	-6.325	0.000	0.000	0.000	0.000
293	A	294	CYS	0	-0.033	-0.022	48.052	-0.029	-0.029	0.000	0.000	0.000	0.000
294	A	295	SER	0	-0.002	-0.010	45.015	0.009	0.009	0.000	0.000	0.000	0.000
295	A	296	GLY	0	0.041	0.024	42.456	0.026	0.026	0.000	0.000	0.000	0.000
296	A	297	VAL	0	-0.041	-0.026	36.906	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	298	ALA	0	0.020	0.017	34.516	-0.035	-0.035	0.000	0.000	0.000	0.000
298	A	299	LEU	0	0.014	0.005	30.798	-0.103	-0.103	0.000	0.000	0.000	0.000
299	A	300	GLY	0	0.062	0.025	28.154	-0.082	-0.082	0.000	0.000	0.000	0.000
300	A	301	VAL	0	-0.008	-0.014	27.088	-0.267	-0.267	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.764	-0.868	22.438	-13.500	-13.500	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.832	0.896	23.182	11.593	11.593	0.000	0.000	0.000	0.000
303	A	304	LEU	0	0.035	0.030	24.680	-0.168	-0.168	0.000	0.000	0.000	0.000
304	A	305	VAL	0	0.004	-0.013	23.051	-0.061	-0.061	0.000	0.000	0.000	0.000
305	A	306	MET	0	-0.040	-0.013	19.450	-0.459	-0.459	0.000	0.000	0.000	0.000
306	A	307	LEU	0	-0.018	-0.004	21.837	-0.288	-0.288	0.000	0.000	0.000	0.000
307	A	308	ALA	0	0.017	0.013	24.350	-0.036	-0.036	0.000	0.000	0.000	0.000
308	A	309	LEU	0	-0.118	-0.061	21.323	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	310	GLY	0	-0.037	-0.007	20.918	-0.509	-0.509	0.000	0.000	0.000	0.000
310	A	311	ALA	0	-0.047	-0.011	17.173	-0.640	-0.640	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.922	-0.962	14.688	-19.876	-19.876	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.098	-0.084	13.183	0.193	0.193	0.000	0.000	0.000	0.000
313	A	314	LEU	0	0.053	0.013	16.276	0.087	0.087	0.000	0.000	0.000	0.000
314	A	315	ALA	0	0.013	0.008	13.577	0.451	0.451	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.811	-0.885	13.266	-22.332	-22.332	0.000	0.000	0.000	0.000
316	A	317	VAL	0	-0.039	-0.028	15.677	0.617	0.617	0.000	0.000	0.000	0.000
317	A	318	ILE	0	0.000	0.028	18.117	1.114	1.114	0.000	0.000	0.000	0.000
318	A	319	ALA	0	-0.038	-0.017	17.522	-0.944	-0.944	0.000	0.000	0.000	0.000
319	A	320	PHE	0	0.031	0.001	15.843	-0.885	-0.885	0.000	0.000	0.000	0.000
320	A	321	SER	0	0.031	0.023	13.028	0.707	0.707	0.000	0.000	0.000	0.000
321	A	322	VAL	0	0.064	0.011	15.891	-0.167	-0.167	0.000	0.000	0.000	0.000
322	A	323	ASP	-1	-0.956	-0.968	12.084	-22.949	-22.949	0.000	0.000	0.000	0.000
323	A	324	ARG	1	0.688	0.821	8.274	29.396	29.396	0.000	0.000	0.000	0.000
324	A	325	ALA	-1	-0.937	-0.935	14.635	-15.948	-15.948	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)